MMsINC Database Search


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MMsINC code: MMs01230161

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

o1c(cnc1-c1ccc(N)cc1)-c1ccccc1

InChI:

InChI=1/C15H12N2O/c16-13-8-6-12(7-9-13)15-17-10-14(18-15)11-4-2-1-3-5-11/h1-10H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9036 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -5.00113	SlogP: 3.5908	Reactive groups: 0

Topological Properties
Globularity: 3.12877e-07	Sterimol/B1: 2.0989	Sterimol/B2: 2.10123	Sterimol/B3: 3.43362
Sterimol/B4: 5.12694	Sterimol/L: 16.0914

Surface and Volume Properties
Accessible surface: 470.982	Positive charged surface: 284.138	Negative charged surface: 186.844	Volume: 234.75
Hydrophobic surface: 384.752	Hydrophilic surface: 86.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.